N-(cyclohexylmethyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonylaniline

C23H29N3O3S — CID 90416399

IUPACN-(cyclohexylmethyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonylaniline
SMILESCOc1nccc2c(-c3cc(S(C)(=O)=O)ccc3NCC3CCCCC3)cn(C)c12
InChIInChI=1S/C23H29N3O3S/c1-26-15-20(18-11-12-24-23(29-2)22(18)26)19-13-17(30(3,27)28)9-10-21(19)25-14-16-7-5-4-6-8-16/h9-13,15-16,25H,4-8,14H2,1-3H3
InChIKeyNUNNMMWYUYVKCS-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.64
Rot. Bonds6

About N-(cyclohexylmethyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonylaniline

N-(cyclohexylmethyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonylaniline (PubChem CID 90416399) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonylaniline
PubChem CID90416399
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-(cyclohexylmethyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonylaniline
SMILESCOc1nccc2c(-c3cc(S(C)(=O)=O)ccc3NCC3CCCCC3)cn(C)c12
InChIInChI=1S/C23H29N3O3S/c1-26-15-20(18-11-12-24-23(29-2)22(18)26)19-13-17(30(3,27)28)9-10-21(19)25-14-16-7-5-4-6-8-16/h9-13,15-16,25H,4-8,14H2,1-3H3
InChIKeyNUNNMMWYUYVKCS-UHFFFAOYSA-N
XLogP4.64
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonylaniline?
The IUPAC name of N-(cyclohexylmethyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonylaniline (CID 90416399) is N-(cyclohexylmethyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonylaniline.
What is the SMILES notation for N-(cyclohexylmethyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonylaniline?
The canonical SMILES for N-(cyclohexylmethyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonylaniline is COc1nccc2c(-c3cc(S(C)(=O)=O)ccc3NCC3CCCCC3)cn(C)c12.
What is the InChIKey of N-(cyclohexylmethyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonylaniline?
The InChIKey is NUNNMMWYUYVKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-26-15-20(18-11-12-24-23(29-2)22(18)26)19-13-17(30(3,27)28)9-10-21(19)25-14-16-7-5-4-6-8-16/h9-13,15-16,25H,4-8,14H2,1-3H3.
What are the key properties of N-(cyclohexylmethyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonylaniline?
N-(cyclohexylmethyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonylaniline has a molecular weight of 427.57 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-(7-methoxy-1-methylpyrrolo[2,3-c]pyridin-3-yl)-4-methylsulfonylaniline is sourced from PubChem (CID 90416399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).