(12aS)-8-methoxy-9-[[3-[[2-methyl-5-(methylamino)-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-5-nitrophenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C43H39N5O7 — CID 157336955

IUPAC(12aS)-8-methoxy-9-[[3-[[2-methyl-5-(methylamino)-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-5-nitrophenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCNc1cc(OCc2cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc([N+](=O)[O-])c2)c(C)cc1C(=O)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C43H39N5O7/c1-25-13-33(42(49)46-26(2)14-29-9-5-7-11-37(29)46)35(44-3)20-39(25)54-23-27-15-28(17-31(16-27)48(51)52)24-55-41-21-36-34(19-40(41)53-4)43(50)47-32(22-45-36)18-30-10-6-8-12-38(30)47/h5-13,15-17,19-22,26,32,44H,14,18,23-24H2,1-4H3/t26-,32+/m1/s1
InChIKeyBFYFFMJBVQPUFA-DICHSLLOSA-N
MW737.81 g/mol
LogP7.99
Rot. Bonds10

About (12aS)-8-methoxy-9-[[3-[[2-methyl-5-(methylamino)-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-5-nitrophenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-8-methoxy-9-[[3-[[2-methyl-5-(methylamino)-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-5-nitrophenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 157336955) has the molecular formula C43H39N5O7 and a molecular weight of 737.81 g/mol. Its IUPAC name is (12aS)-8-methoxy-9-[[3-[[2-methyl-5-(methylamino)-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-5-nitrophenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(12aS)-8-methoxy-9-[[3-[[2-methyl-5-(methylamino)-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-5-nitrophenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
PubChem CID157336955
Molecular FormulaC43H39N5O7
Molecular Weight737.81 g/mol
Exact Mass737.28
IUPAC Name(12aS)-8-methoxy-9-[[3-[[2-methyl-5-(methylamino)-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-5-nitrophenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCNc1cc(OCc2cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc([N+](=O)[O-])c2)c(C)cc1C(=O)N1c2ccccc2C[C@H]1C
InChIInChI=1S/C43H39N5O7/c1-25-13-33(42(49)46-26(2)14-29-9-5-7-11-37(29)46)35(44-3)20-39(25)54-23-27-15-28(17-31(16-27)48(51)52)24-55-41-21-36-34(19-40(41)53-4)43(50)47-32(22-45-36)18-30-10-6-8-12-38(30)47/h5-13,15-17,19-22,26,32,44H,14,18,23-24H2,1-4H3/t26-,32+/m1/s1
InChIKeyBFYFFMJBVQPUFA-DICHSLLOSA-N
XLogP7.99
TPSA135.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.81
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (12aS)-8-methoxy-9-[[3-[[2-methyl-5-(methylamino)-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-5-nitrophenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

(12aS)-9-[[3-(chloromethyl)-5-nitrophenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 126493349
(12aS)-9-[[3-(methoxymethyl)-5-nitrophenyl]methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 126609255
N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]pentanamide
CID 121286906
(12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 163946573
9-[5-[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]pentoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 155174769
methane;8-methoxy-9-[[3-[[2-methoxy-5-(methylamino)-4-(2,3,4,5-tetrahydroindole-1-carbonyl)phenoxy]methyl]phenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 145236933
(12aS)-9-[[3-[[(12aS)-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methylamino)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 122503101
9-[[3-[(dimethylamino)methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 153369981
(4R)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]phenyl]-4-methylsulfanylpentanamide
CID 121458885
methyl 4-[3,5-bis[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenoxy]butanoate
CID 75237728
tert-butyl N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamate
CID 139444155
(2,5-dioxopyrrolidin-1-yl) 3-[2-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]ethoxy]propanoate
CID 88917768

Frequently Asked Questions

What is the IUPAC name of (12aS)-8-methoxy-9-[[3-[[2-methyl-5-(methylamino)-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-5-nitrophenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The IUPAC name of (12aS)-8-methoxy-9-[[3-[[2-methyl-5-(methylamino)-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-5-nitrophenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 157336955) is (12aS)-8-methoxy-9-[[3-[[2-methyl-5-(methylamino)-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-5-nitrophenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.
What is the SMILES notation for (12aS)-8-methoxy-9-[[3-[[2-methyl-5-(methylamino)-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-5-nitrophenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The canonical SMILES for (12aS)-8-methoxy-9-[[3-[[2-methyl-5-(methylamino)-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-5-nitrophenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is CNc1cc(OCc2cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc([N+](=O)[O-])c2)c(C)cc1C(=O)N1c2ccccc2C[C@H]1C.
What is the InChIKey of (12aS)-8-methoxy-9-[[3-[[2-methyl-5-(methylamino)-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-5-nitrophenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The InChIKey is BFYFFMJBVQPUFA-DICHSLLOSA-N. The full InChI is InChI=1S/C43H39N5O7/c1-25-13-33(42(49)46-26(2)14-29-9-5-7-11-37(29)46)35(44-3)20-39(25)54-23-27-15-28(17-31(16-27)48(51)52)24-55-41-21-36-34(19-40(41)53-4)43(50)47-32(22-45-36)18-30-10-6-8-12-38(30)47/h5-13,15-17,19-22,26,32,44H,14,18,23-24H2,1-4H3/t26-,32+/m1/s1.
What are the key properties of (12aS)-8-methoxy-9-[[3-[[2-methyl-5-(methylamino)-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-5-nitrophenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
(12aS)-8-methoxy-9-[[3-[[2-methyl-5-(methylamino)-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-5-nitrophenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 737.81 g/mol, XLogP of 7.99, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-8-methoxy-9-[[3-[[2-methyl-5-(methylamino)-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]-5-nitrophenyl]methoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 157336955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).