6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]pyridine-2-carbaldehyde

C20H15ClN2O3 — CID 139435168

IUPAC6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]pyridine-2-carbaldehyde
SMILESO=Cc1cccc(C(=O)N2C[C@@H](CCl)c3c2cc(O)c2ccccc32)n1
InChIInChI=1S/C20H15ClN2O3/c21-9-12-10-23(20(26)16-7-3-4-13(11-24)22-16)17-8-18(25)14-5-1-2-6-15(14)19(12)17/h1-8,11-12,25H,9-10H2/t12-/m1/s1
InChIKeyITCSWSNXVMQIKE-GFCCVEGCSA-N
MW366.80 g/mol
LogP3.74
Rot. Bonds3

About 6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]pyridine-2-carbaldehyde

6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]pyridine-2-carbaldehyde (PubChem CID 139435168) has the molecular formula C20H15ClN2O3 and a molecular weight of 366.80 g/mol. Its IUPAC name is 6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]pyridine-2-carbaldehyde
PubChem CID139435168
Molecular FormulaC20H15ClN2O3
Molecular Weight366.80 g/mol
Exact Mass366.08
IUPAC Name6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]pyridine-2-carbaldehyde
SMILESO=Cc1cccc(C(=O)N2C[C@@H](CCl)c3c2cc(O)c2ccccc32)n1
InChIInChI=1S/C20H15ClN2O3/c21-9-12-10-23(20(26)16-7-3-4-13(11-24)22-16)17-8-18(25)14-5-1-2-6-15(14)19(12)17/h1-8,11-12,25H,9-10H2/t12-/m1/s1
InChIKeyITCSWSNXVMQIKE-GFCCVEGCSA-N
XLogP3.74
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[6-[(1E)-1-(chloromethylidene)-5-hydroxy-2H-benzo[e]indole-3-carbonyl]-2-pyridinyl]methanone
CID 144891822
[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]phenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 118261483
1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one
CID 154140456
[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-5-iodophenyl]-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 140936944
[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-5-iodophenyl]-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 129102147
2-amino-1-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]prop-2-en-1-one
CID 59365054
3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropanamide
CID 118254429
[3-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-5-iodophenyl]-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 129102143
(5-amino-1H-indol-2-yl)-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
CID 59365056
1-(chloromethyl)-N-[3-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-3-oxopropyl]-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carboxamide
CID 118265307
[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-methylpyrrol-2-yl]-(5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl)methanone
CID 138457646
N-[2-[1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]acetamide
CID 10741465

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]pyridine-2-carbaldehyde?
The IUPAC name of 6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]pyridine-2-carbaldehyde (CID 139435168) is 6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]pyridine-2-carbaldehyde.
What is the SMILES notation for 6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]pyridine-2-carbaldehyde?
The canonical SMILES for 6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]pyridine-2-carbaldehyde is O=Cc1cccc(C(=O)N2C[C@@H](CCl)c3c2cc(O)c2ccccc32)n1.
What is the InChIKey of 6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]pyridine-2-carbaldehyde?
The InChIKey is ITCSWSNXVMQIKE-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H15ClN2O3/c21-9-12-10-23(20(26)16-7-3-4-13(11-24)22-16)17-8-18(25)14-5-1-2-6-15(14)19(12)17/h1-8,11-12,25H,9-10H2/t12-/m1/s1.
What are the key properties of 6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]pyridine-2-carbaldehyde?
6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]pyridine-2-carbaldehyde has a molecular weight of 366.80 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indole-3-carbonyl]pyridine-2-carbaldehyde is sourced from PubChem (CID 139435168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).