2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-3H-pyrano[3,2-e]indol-7-one

C25H17ClN2O4 — CID 71495010

IUPAC2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-3H-pyrano[3,2-e]indol-7-one
SMILESO=C(c1cc2c(ccc3oc(=O)ccc32)[nH]1)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
InChIInChI=1S/C25H17ClN2O4/c26-11-13-12-28(20-10-21(29)14-3-1-2-4-16(14)24(13)20)25(31)19-9-17-15-5-8-23(30)32-22(15)7-6-18(17)27-19/h1-10,13,27,29H,11-12H2/t13-/m1/s1
InChIKeyTURJCLCPKTZZBP-CYBMUJFWSA-N
MW444.87 g/mol
LogP5.12
Rot. Bonds2

About 2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-3H-pyrano[3,2-e]indol-7-one

2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-3H-pyrano[3,2-e]indol-7-one (PubChem CID 71495010) has the molecular formula C25H17ClN2O4 and a molecular weight of 444.87 g/mol. Its IUPAC name is 2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-3H-pyrano[3,2-e]indol-7-one.

Molecular Properties

Compound Name2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-3H-pyrano[3,2-e]indol-7-one
PubChem CID71495010
Molecular FormulaC25H17ClN2O4
Molecular Weight444.87 g/mol
Exact Mass444.09
IUPAC Name2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-3H-pyrano[3,2-e]indol-7-one
SMILESO=C(c1cc2c(ccc3oc(=O)ccc32)[nH]1)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
InChIInChI=1S/C25H17ClN2O4/c26-11-13-12-28(20-10-21(29)14-3-1-2-4-16(14)24(13)20)25(31)19-9-17-15-5-8-23(30)32-22(15)7-6-18(17)27-19/h1-10,13,27,29H,11-12H2/t13-/m1/s1
InChIKeyTURJCLCPKTZZBP-CYBMUJFWSA-N
XLogP5.12
TPSA86.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.87
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-3H-pyrano[3,2-e]indol-7-one?
The IUPAC name of 2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-3H-pyrano[3,2-e]indol-7-one (CID 71495010) is 2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-3H-pyrano[3,2-e]indol-7-one.
What is the SMILES notation for 2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-3H-pyrano[3,2-e]indol-7-one?
The canonical SMILES for 2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-3H-pyrano[3,2-e]indol-7-one is O=C(c1cc2c(ccc3oc(=O)ccc32)[nH]1)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21.
What is the InChIKey of 2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-3H-pyrano[3,2-e]indol-7-one?
The InChIKey is TURJCLCPKTZZBP-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H17ClN2O4/c26-11-13-12-28(20-10-21(29)14-3-1-2-4-16(14)24(13)20)25(31)19-9-17-15-5-8-23(30)32-22(15)7-6-18(17)27-19/h1-10,13,27,29H,11-12H2/t13-/m1/s1.
What are the key properties of 2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-3H-pyrano[3,2-e]indol-7-one?
2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-3H-pyrano[3,2-e]indol-7-one has a molecular weight of 444.87 g/mol, XLogP of 5.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-3H-pyrano[3,2-e]indol-7-one is sourced from PubChem (CID 71495010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).