3-(2,3-dimethyl-1H-indole-7-carbonyl)-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one

C37H35N3O6 — CID 166613093

IUPAC3-(2,3-dimethyl-1H-indole-7-carbonyl)-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
SMILESCOc1ccc2cc1OCCCNC(=O)c1cc(ccc1O)Oc1ccc3c(c1)CCN(C(=O)c1cccc4c(C)c(C)[nH]c14)C23
InChIInChI=1S/C37H35N3O6/c1-21-22(2)39-34-27(21)6-4-7-29(34)37(43)40-16-14-23-18-25-9-11-28(23)35(40)24-8-13-32(44-3)33(19-24)45-17-5-15-38-36(42)30-20-26(46-25)10-12-31(30)41/h4,6-13,18-20,35,39,41H,5,14-17H2,1-3H3,(H,38,42)
InChIKeyCBPFRBSHIFFVKW-UHFFFAOYSA-N
MW617.70 g/mol
LogP6.59
Rot. Bonds2

About 3-(2,3-dimethyl-1H-indole-7-carbonyl)-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one

3-(2,3-dimethyl-1H-indole-7-carbonyl)-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one (PubChem CID 166613093) has the molecular formula C37H35N3O6 and a molecular weight of 617.70 g/mol. Its IUPAC name is 3-(2,3-dimethyl-1H-indole-7-carbonyl)-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one.

Molecular Properties

Compound Name3-(2,3-dimethyl-1H-indole-7-carbonyl)-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
PubChem CID166613093
Molecular FormulaC37H35N3O6
Molecular Weight617.70 g/mol
Exact Mass617.25
IUPAC Name3-(2,3-dimethyl-1H-indole-7-carbonyl)-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
SMILESCOc1ccc2cc1OCCCNC(=O)c1cc(ccc1O)Oc1ccc3c(c1)CCN(C(=O)c1cccc4c(C)c(C)[nH]c14)C23
InChIInChI=1S/C37H35N3O6/c1-21-22(2)39-34-27(21)6-4-7-29(34)37(43)40-16-14-23-18-25-9-11-28(23)35(40)24-8-13-32(44-3)33(19-24)45-17-5-15-38-36(42)30-20-26(46-25)10-12-31(30)41/h4,6-13,18-20,35,39,41H,5,14-17H2,1-3H3,(H,38,42)
InChIKeyCBPFRBSHIFFVKW-UHFFFAOYSA-N
XLogP6.59
TPSA113.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.70
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-(2,3-dimethyl-1H-indole-7-carbonyl)-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one with MolForge

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Related Compounds

15-hydroxy-24-methoxy-3-[(E)-3-phenylprop-2-enoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 166620645
3-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 166624008
3-[2-(2,3-difluorophenyl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 170512391
3-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 166615506
3-(1H-benzimidazole-2-carbonyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 169413158
3-(2,4-difluoro-3-methoxybenzoyl)-15-hydroxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 169417393
15-hydroxy-24-methoxy-3-thiophen-2-ylsulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 166613473
15-hydroxy-24-methoxy-3-[2-(trifluoromethyl)phenyl]sulfonyl-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 166620021
3-(5-aminopentanoyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one;hydrochloride
CID 171709059
15-hydroxy-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-11,22-dioxa-3,18-diazapentacyclo[21.2.2.16,10.112,16.02,7]nonacosa-1(25),6,8,10(29),12(28),13,15,23,26-nonaen-17-one
CID 166623383
3-(1-ethylpyrazole-4-carbonyl)-15-fluoro-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 169411350
15-fluoro-24-methoxy-3-(2-morpholin-4-ylpyrimidine-5-carbonyl)-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 169411188

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethyl-1H-indole-7-carbonyl)-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?
The IUPAC name of 3-(2,3-dimethyl-1H-indole-7-carbonyl)-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one (CID 166613093) is 3-(2,3-dimethyl-1H-indole-7-carbonyl)-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one.
What is the SMILES notation for 3-(2,3-dimethyl-1H-indole-7-carbonyl)-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?
The canonical SMILES for 3-(2,3-dimethyl-1H-indole-7-carbonyl)-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one is COc1ccc2cc1OCCCNC(=O)c1cc(ccc1O)Oc1ccc3c(c1)CCN(C(=O)c1cccc4c(C)c(C)[nH]c14)C23.
What is the InChIKey of 3-(2,3-dimethyl-1H-indole-7-carbonyl)-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?
The InChIKey is CBPFRBSHIFFVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3O6/c1-21-22(2)39-34-27(21)6-4-7-29(34)37(43)40-16-14-23-18-25-9-11-28(23)35(40)24-8-13-32(44-3)33(19-24)45-17-5-15-38-36(42)30-20-26(46-25)10-12-31(30)41/h4,6-13,18-20,35,39,41H,5,14-17H2,1-3H3,(H,38,42).
What are the key properties of 3-(2,3-dimethyl-1H-indole-7-carbonyl)-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one?
3-(2,3-dimethyl-1H-indole-7-carbonyl)-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one has a molecular weight of 617.70 g/mol, XLogP of 6.59, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethyl-1H-indole-7-carbonyl)-15-hydroxy-24-methoxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one is sourced from PubChem (CID 166613093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).