N-[2-[(11S)-11-(chloromethyl)-3-methyl-4-oxo-2-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide

C33H24ClN5O4 — CID 71663531

IUPACN-[2-[(11S)-11-(chloromethyl)-3-methyl-4-oxo-2-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
SMILESCN1Oc2cc3c(c4cccc(c24)C1=O)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1
InChIInChI=1S/C33H24ClN5O4/c1-38-32(41)22-7-4-6-21-29-19(15-34)16-39(27(29)14-28(43-38)30(21)22)33(42)26-13-18-11-20(9-10-24(18)37-26)35-31(40)25-12-17-5-2-3-8-23(17)36-25/h2-14,19,36-37H,15-16H2,1H3,(H,35,40)/t19-/m1/s1
InChIKeyREIXRVGJWHKOOM-LJQANCHMSA-N
MW590.04 g/mol
LogP6.42
Rot. Bonds4

About N-[2-[(11S)-11-(chloromethyl)-3-methyl-4-oxo-2-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide

N-[2-[(11S)-11-(chloromethyl)-3-methyl-4-oxo-2-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide (PubChem CID 71663531) has the molecular formula C33H24ClN5O4 and a molecular weight of 590.04 g/mol. Its IUPAC name is N-[2-[(11S)-11-(chloromethyl)-3-methyl-4-oxo-2-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(11S)-11-(chloromethyl)-3-methyl-4-oxo-2-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
PubChem CID71663531
Molecular FormulaC33H24ClN5O4
Molecular Weight590.04 g/mol
Exact Mass589.15
IUPAC NameN-[2-[(11S)-11-(chloromethyl)-3-methyl-4-oxo-2-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
SMILESCN1Oc2cc3c(c4cccc(c24)C1=O)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1
InChIInChI=1S/C33H24ClN5O4/c1-38-32(41)22-7-4-6-21-29-19(15-34)16-39(27(29)14-28(43-38)30(21)22)33(42)26-13-18-11-20(9-10-24(18)37-26)35-31(40)25-12-17-5-2-3-8-23(17)36-25/h2-14,19,36-37H,15-16H2,1H3,(H,35,40)/t19-/m1/s1
InChIKeyREIXRVGJWHKOOM-LJQANCHMSA-N
XLogP6.42
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.04
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[2-[(11S)-11-(chloromethyl)-3-methyl-4-oxo-2-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(11S)-11-(chloromethyl)-3-methyl-4-oxo-2-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[(11S)-11-(chloromethyl)-3-methyl-4-oxo-2-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide (CID 71663531) is N-[2-[(11S)-11-(chloromethyl)-3-methyl-4-oxo-2-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[(11S)-11-(chloromethyl)-3-methyl-4-oxo-2-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[(11S)-11-(chloromethyl)-3-methyl-4-oxo-2-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide is CN1Oc2cc3c(c4cccc(c24)C1=O)[C@H](CCl)CN3C(=O)c1cc2cc(NC(=O)c3cc4ccccc4[nH]3)ccc2[nH]1.
What is the InChIKey of N-[2-[(11S)-11-(chloromethyl)-3-methyl-4-oxo-2-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
The InChIKey is REIXRVGJWHKOOM-LJQANCHMSA-N. The full InChI is InChI=1S/C33H24ClN5O4/c1-38-32(41)22-7-4-6-21-29-19(15-34)16-39(27(29)14-28(43-38)30(21)22)33(42)26-13-18-11-20(9-10-24(18)37-26)35-31(40)25-12-17-5-2-3-8-23(17)36-25/h2-14,19,36-37H,15-16H2,1H3,(H,35,40)/t19-/m1/s1.
What are the key properties of N-[2-[(11S)-11-(chloromethyl)-3-methyl-4-oxo-2-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?
N-[2-[(11S)-11-(chloromethyl)-3-methyl-4-oxo-2-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide has a molecular weight of 590.04 g/mol, XLogP of 6.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(11S)-11-(chloromethyl)-3-methyl-4-oxo-2-oxa-3,13-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(16),5,7,9,14-pentaene-13-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71663531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).