N-[4-[2-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethoxy]phenyl]-N-methylbenzamide

C29H31N3O3 — CID 2355046

IUPACN-[4-[2-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethoxy]phenyl]-N-methylbenzamide
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)COc1ccc(N(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C29H31N3O3/c1-20-9-14-26-24(17-20)25-18-30(2)16-15-27(25)32(26)28(33)19-35-23-12-10-22(11-13-23)31(3)29(34)21-7-5-4-6-8-21/h4-14,17,25,27H,15-16,18-19H2,1-3H3/t25-,27-/m1/s1
InChIKeyMPZWZQXPEIPROY-XNMGPUDCSA-N
MW469.59 g/mol
LogP4.48
Rot. Bonds5

About N-[4-[2-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethoxy]phenyl]-N-methylbenzamide

N-[4-[2-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethoxy]phenyl]-N-methylbenzamide (PubChem CID 2355046) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[4-[2-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethoxy]phenyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-[2-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethoxy]phenyl]-N-methylbenzamide
PubChem CID2355046
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC NameN-[4-[2-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethoxy]phenyl]-N-methylbenzamide
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)COc1ccc(N(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C29H31N3O3/c1-20-9-14-26-24(17-20)25-18-30(2)16-15-27(25)32(26)28(33)19-35-23-12-10-22(11-13-23)31(3)29(34)21-7-5-4-6-8-21/h4-14,17,25,27H,15-16,18-19H2,1-3H3/t25-,27-/m1/s1
InChIKeyMPZWZQXPEIPROY-XNMGPUDCSA-N
XLogP4.48
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethoxy]phenyl]-4-ethoxy-N-methylbenzenesulfonamide
CID 92535115
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenylmethanone
CID 3428256
1-[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 6362006
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-(4-morpholin-4-ylsulfonylphenoxy)ethanone
CID 2998310
1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethanone
CID 101138266
3-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-oxopropanenitrile
CID 125420413
methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
CID 933122
(4aR,9bS)-2,8-dimethyl-N-phenyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 811454
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-piperidin-1-ylethanone
CID 3346113
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)heptan-1-one
CID 23276121
1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]decan-1-one
CID 10366424
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-[(6-phenyl-1,2,4-triazin-3-yl)sulfanyl]ethanone
CID 16762730

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethoxy]phenyl]-N-methylbenzamide?
The IUPAC name of N-[4-[2-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethoxy]phenyl]-N-methylbenzamide (CID 2355046) is N-[4-[2-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethoxy]phenyl]-N-methylbenzamide.
What is the SMILES notation for N-[4-[2-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethoxy]phenyl]-N-methylbenzamide?
The canonical SMILES for N-[4-[2-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethoxy]phenyl]-N-methylbenzamide is Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)COc1ccc(N(C)C(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[2-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethoxy]phenyl]-N-methylbenzamide?
The InChIKey is MPZWZQXPEIPROY-XNMGPUDCSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-20-9-14-26-24(17-20)25-18-30(2)16-15-27(25)32(26)28(33)19-35-23-12-10-22(11-13-23)31(3)29(34)21-7-5-4-6-8-21/h4-14,17,25,27H,15-16,18-19H2,1-3H3/t25-,27-/m1/s1.
What are the key properties of N-[4-[2-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethoxy]phenyl]-N-methylbenzamide?
N-[4-[2-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethoxy]phenyl]-N-methylbenzamide has a molecular weight of 469.59 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethoxy]phenyl]-N-methylbenzamide is sourced from PubChem (CID 2355046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).