(4aR,9bS)-5-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

C29H29Cl2N2OP — CID 2316371

IUPAC(4aR,9bS)-5-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2P(=O)(/C=C(\Cl)c1ccccc1)/C=C(\Cl)c1ccccc1
InChIInChI=1S/C29H29Cl2N2OP/c1-21-13-14-28-24(17-21)25-18-32(2)16-15-29(25)33(28)35(34,19-26(30)22-9-5-3-6-10-22)20-27(31)23-11-7-4-8-12-23/h3-14,17,19-20,25,29H,15-16,18H2,1-2H3/b26-19-,27-20-/t25-,29-/m1/s1
InChIKeyWCDXHNZUCUHPFT-NGOMHRBFSA-N
MW523.44 g/mol
LogP8.36
Rot. Bonds5

About (4aR,9bS)-5-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

(4aR,9bS)-5-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (PubChem CID 2316371) has the molecular formula C29H29Cl2N2OP and a molecular weight of 523.44 g/mol. Its IUPAC name is (4aR,9bS)-5-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aR,9bS)-5-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
PubChem CID2316371
Molecular FormulaC29H29Cl2N2OP
Molecular Weight523.44 g/mol
Exact Mass522.14
IUPAC Name(4aR,9bS)-5-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2P(=O)(/C=C(\Cl)c1ccccc1)/C=C(\Cl)c1ccccc1
InChIInChI=1S/C29H29Cl2N2OP/c1-21-13-14-28-24(17-21)25-18-32(2)16-15-29(25)33(28)35(34,19-26(30)22-9-5-3-6-10-22)20-27(31)23-11-7-4-8-12-23/h3-14,17,19-20,25,29H,15-16,18H2,1-2H3/b26-19-,27-20-/t25-,29-/m1/s1
InChIKeyWCDXHNZUCUHPFT-NGOMHRBFSA-N
XLogP8.36
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.44
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,9bS)-5-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of (4aR,9bS)-5-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (CID 2316371) is (4aR,9bS)-5-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for (4aR,9bS)-5-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for (4aR,9bS)-5-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2P(=O)(/C=C(\Cl)c1ccccc1)/C=C(\Cl)c1ccccc1.
What is the InChIKey of (4aR,9bS)-5-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The InChIKey is WCDXHNZUCUHPFT-NGOMHRBFSA-N. The full InChI is InChI=1S/C29H29Cl2N2OP/c1-21-13-14-28-24(17-21)25-18-32(2)16-15-29(25)33(28)35(34,19-26(30)22-9-5-3-6-10-22)20-27(31)23-11-7-4-8-12-23/h3-14,17,19-20,25,29H,15-16,18H2,1-2H3/b26-19-,27-20-/t25-,29-/m1/s1.
What are the key properties of (4aR,9bS)-5-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
(4aR,9bS)-5-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole has a molecular weight of 523.44 g/mol, XLogP of 8.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bS)-5-bis[(Z)-2-chloro-2-phenylethenyl]phosphoryl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 2316371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).